3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
5.2081 1.5967 0.7510 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4741 -1.8747 -1.4114 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9636 -0.3107 -1.6628 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8654 -1.4222 0.1970 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6484 -1.1553 1.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5706 2.4460 0.9046 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5705 0.6007 -0.1448 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9727 0.9005 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4263 -0.3520 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8114 0.8309 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3001 -2.4319 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9558 -2.8530 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6561 1.3851 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1121 0.1506 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7514 -0.0753 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7829 1.7066 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2324 1.9631 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6901 -0.7985 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5330 1.2828 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5932 2.1891 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0468 1.2601 -1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5004 0.0076 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5112 -4.2024 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0871 -0.8437 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2369 -2.3931 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0744 -3.1549 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1969 -2.0983 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0203 -2.8903 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4108 -0.9539 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7855 -0.2410 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4413 2.6840 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5664 2.7089 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0610 -1.7681 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9063 3.0760 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6776 1.8876 -1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4540 -4.4827 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3993 -4.1748 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2362 -4.9829 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4851 -0.3392 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 24 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 13 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 16 2 0 0 0 0
9 18 2 0 0 0 0
10 15 2 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 23 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
14 15 1 0 0 0 0
14 19 2 0 0 0 0
14 24 1 0 0 0 0
15 29 1 0 0 0 0
16 21 1 0 0 0 0
16 31 1 0 0 0 0
17 20 2 0 0 0 0
17 32 1 0 0 0 0
18 22 1 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
20 34 1 0 0 0 0
21 22 2 0 0 0 0
21 35 1 0 0 0 0
22 39 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-propoxybenzamide
4.2 InChl
InChI=1S/C17H15ClF3NO2/c1-2-9-24-15-6-4-3-5-12(15)16(23)22-11-7-8-14(18)13(10-11)17(19,20)21/h3-8,10H,2,9H2,1H3,(H,22,23)
4.3 InChlKey
AQJBXYBDNZHZRE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCOC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
